降龙涎香醚或其同系物定量构香关系的研究

龙涎香是1种名贵的动物香料,在调香中占有不可或缺的位置。然而由于天然龙涎香己很难获得,多以合成产品代之。在众多合成龙涎香料中,降龙涎香醚或其同系物的评价较高。为了满足人们对龙涎香型香料的日益增长的需求,开展合成龙涎香料方面的理论和应用的研究,是非常有意义的。目前QSAR法在香料分子的研究领域中应用还少。本文应用密度泛函论(B3LYP),计算降龙涎香醚或其同系物的各种量子化学结构参数。结合其香气强度的实验值(香气阈值),用Stepwise法建立具有重要统计学意义的QSAR方程。一方面,它预测降龙涎香醚或其同系物的香气强度的能力良好,另一方面还能反映出影响降龙涎香醚或其同系物香气强度的重要量子化学结构参数。结果表明:最低空轨道能量E_(LUMO)、分子的偶极矩μ对降龙涎香醚或其同系物的香气强度有重要影响,E_(LUMO)能级越低,香气阈值越小,分子的香气越强;偶极矩μ越大,分子的极性越强,分子的香气也越强。

Quantitative structure-odor relationship (QSAR) study of ambrox or homo-ambrox

Ambergris has been one of the most highly valued perfumery materials of animal origin.However,in recent years the growing demand for ambergris type odorants,coupled to the dwindling of natural sources,has stimulated the search for more accessible and cheaper substitutes.Among all diverse substitutes,a series of ambrox or homo-ambrox have attracted much attention and have been highly prized.To satisfy people's growing demand,it is greatly valuable to develop theoretical and applicable research in ambergris o...